2-(2H-1,3-benzodioxol-5-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 498614
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: n1c(onc1CCNC(=O)Cc1cc2c(OCO2)cc1)C1OCCC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H19N3O5/c21-16(9-11-3-4-12-14(8-11)24-10-23-12)18-6-5-15-19-17(25-20-15)13-2-1-7-22-13/h3-4,8,13H,1-2,5-7,9-10H2,(H,18,21)
• InChIKey: YEMJNJILRVXKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.593049
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.485705
• LogD (pH = 7.4): 1.485705
• Log P: 1.485705
• 摩尔折射率: 87.4706 cm^3
• 极化性: 33.508583 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.98
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6